Covid19Pdb5REE

Content:

• See also
• Deposited
• (Re-)refinement

See also:

• RCSB
• PDBe
• PDBj

• PDB-REDO

• PDBpeep

    Diffraction limits & principal axes of ellipsoid fitted to diffraction cut-off surface:
    1.768         0.9570   0.0000   0.2902       a* + 0.030 c*
    1.723         0.0000   1.0000   0.0000       b*
    1.698        -0.2902   0.0000   0.9570      -0.596 a* + 0.803 c*

Deposited

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.33 %   
              favored =  97.02 %   
Rotamer outliers      =   0.76 %   
C-beta deviations     =     1   
Clashscore            =   6.34   
RMS(bonds)            =   0.0131   
RMS(angles)           =   1.83   
MolProbity score      =   1.52   
Resolution            =   1.77   
R-work                =   0.1830   
R-free                =   0.2420   

Additional analysis:

Number of waters      =   333

<B> (all atoms) =   29.94 ( sd =   11.15 ) for       2730 non-hydrogen atoms
<B>   (protein) =   28.35 ( sd =   10.28 ) for       2370 non-hydrogen atoms
<B>     (water) =   40.68 ( sd =   10.90 ) for        333 non-hydrogen atoms
<B>    (others) =   36.78 ( sd =   12.64 ) for         27 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   15.24 /   88.64
B min/max   (protein non-hydrogen atoms) =   15.24 /   88.64
B min/max     (water non-hydrogen atoms) =   16.33 /   78.69
B min/max     (other non-hydrogen atoms) =   30.08 /   53.18

BUSTER (re-)refinement

Molprobity (CCP4 7.0 version) summary:

Ramachandran outliers =   0.33 %   
              favored =  98.34 %   
Rotamer outliers      =   1.52 %   
C-beta deviations     =     0   
Clashscore            =   2.96   
RMS(bonds)            =   0.0114   
RMS(angles)           =   1.57   
MolProbity score      =   1.22   
Resolution            =   1.77   
R-work                =   0.1811   
R-free                =   0.2241   

Additional analysis:

Number of waters      =   285

<B> (all atoms) =   30.95 ( sd =    9.35 ) for       2682 non-hydrogen atoms
<B>   (protein) =   29.65 ( sd =    8.46 ) for       2370 non-hydrogen atoms
<B>     (water) =   40.96 ( sd =    9.58 ) for        285 non-hydrogen atoms
<B>    (others) =   39.68 ( sd =   14.50 ) for         27 non-hydrogen atoms

B min/max       (all non-hydrogen atoms) =   16.25 /   70.15
B min/max   (protein non-hydrogen atoms) =   17.04 /   70.15
B min/max     (water non-hydrogen atoms) =   16.25 /   64.34
B min/max     (other non-hydrogen atoms) =   31.23 /   57.16

Refinement progression:

Results: